Efficient and accurate simulation of dynamic dielectric objects

K Barros and D Sinkovits and E Luijten, JOURNAL OF CHEMICAL PHYSICS, 140, 064903 (2014).

DOI: 10.1063/1.4863451

Electrostatic interactions between dielectric objects are complex and of a many-body nature, owing to induced surface bound charge. We present a collection of techniques to simulate dynamical dielectric objects. We calculate the surface bound charge from a matrix equation using the Generalized Minimal Residue method (GMRES). Empirically, we find that GMRES converges very quickly. Indeed, our detailed analysis suggests that the relevant matrix has a very compact spectrum for all non- degenerate dielectric geometries. Each GMRES iteration can be evaluated using a fast Ewald solver with cost that scales linearly or near- linearly in the number of surface charge elements. We analyze several previously proposed methods for calculating the bound charge, and show that our approach compares favorably. (C) 2014 AIP Publishing LLC.

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